9ID8

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00065 covalently linked to the catalytic lysine (K329)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	105.340, 105.340, 160.364
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.120 - 1.520
R-factor	0.18711
Rwork	0.186
R-free	0.20437
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.825
Data reduction software	XDS
Data scaling software	XDS
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.120	46.120	1.700
High resolution limit [Å]	1.520	4.780	1.600
Rmerge	0.090	0.048	3.198
Rmeas	0.095	0.050	3.950
Number of reflections	158297	5419	21731
<I/σ(I)>	13.6	45.74	0.46
Completeness [%]	99.9	99.8	99.6
Redundancy	11.44
CC(1/2)	0.999	0.999	0.287

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.025-0.125 mM carboxylic acid mix, 30-60% precipitant mix (MPD, PEG 1000, PEG 3350), 100 mM Tris-Bicine pH = 8.5